5-(4-ethoxyphenyl)-1,3,4-oxadiazole-2-thiol

• ChemBase ID: 116194
• Molecular Formular: C10H10N2O2S
• Molecular Mass: 222.2636
• Monoisotopic Mass: 222.04629857
• SMILES: o1c(nnc1S)c1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)c1nnc(o1)S
• InChI: InChI=1S/C10H10N2O2S/c1-2-13-8-5-3-7(4-6-8)9-11-12-10(15)14-9/h3-6H,2H2,1H3,(H,12,15)
• InChIKey: CVOZYGITIHHWNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-ethoxyphenyl)-1,3,4-oxadiazole-2-thiol
• IUPAC Traditional name: 5-(4-ethoxyphenyl)-1,3,4-oxadiazole-2-thiol
• Synonyms: 5-(4-ethoxyphenyl)-1,3,4-oxadiazole-2-thiol

Database IDs

• MDL Number: MFCD06655274
• PubChem SID: 162101172
• PubChem CID: 873479

CALCULATED PROPERTIES

• Acid pKa: 6.9513507
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9415289
• LogD (pH = 7.4): 1.418645
• Log P: 1.9560497
• Molar Refractivity: 70.7801 cm^3
• Polarizability: 23.158827 Å^3
• Polar Surface Area: 48.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.68
• Hydrophobicity(logP): 2.2

Product Information

• Purity: 95%; 95+%